prop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate

C15H13NO6 — CID 86290367

IUPACprop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate
SMILESC=CCOC(=O)NCc1cc(=O)oc2c(C=O)c(O)ccc12
InChIInChI=1S/C15H13NO6/c1-2-5-21-15(20)16-7-9-6-13(19)22-14-10(9)3-4-12(18)11(14)8-17/h2-4,6,8,18H,1,5,7H2,(H,16,20)
InChIKeyKRGAFFCMKZHMJF-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.72
Rot. Bonds5

About prop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate

prop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate (PubChem CID 86290367) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is prop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate
PubChem CID86290367
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Nameprop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate
SMILESC=CCOC(=O)NCc1cc(=O)oc2c(C=O)c(O)ccc12
InChIInChI=1S/C15H13NO6/c1-2-5-21-15(20)16-7-9-6-13(19)22-14-10(9)3-4-12(18)11(14)8-17/h2-4,6,8,18H,1,5,7H2,(H,16,20)
InChIKeyKRGAFFCMKZHMJF-UHFFFAOYSA-N
XLogP1.72
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate?
The IUPAC name of prop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate (CID 86290367) is prop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate?
The canonical SMILES for prop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate is C=CCOC(=O)NCc1cc(=O)oc2c(C=O)c(O)ccc12.
What is the InChIKey of prop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate?
The InChIKey is KRGAFFCMKZHMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6/c1-2-5-21-15(20)16-7-9-6-13(19)22-14-10(9)3-4-12(18)11(14)8-17/h2-4,6,8,18H,1,5,7H2,(H,16,20).
What are the key properties of prop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate?
prop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate has a molecular weight of 303.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate is sourced from PubChem (CID 86290367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).